N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide

C23H29ClN4O3 — CID 166935585

IUPACN-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESC[C@@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(NC(=O)C45CC(C4)C5)c3Cl)N=C2N)CCO1
InChIInChI=1S/C23H29ClN4O3/c1-13-8-15(6-7-31-13)28-18(29)12-22(2,27-21(28)25)16-4-3-5-17(19(16)24)26-20(30)23-9-14(10-23)11-23/h3-5,13-15H,6-12H2,1-2H3,(H2,25,27)(H,26,30)/t13-,14?,15-,22+,23?/m1/s1
InChIKeyOXCRAEGYDIHPHT-KPMQRDBNSA-N
MW444.96 g/mol
LogP3.41
Rot. Bonds4

About N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide

N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 166935585) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID166935585
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC NameN-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESC[C@@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(NC(=O)C45CC(C4)C5)c3Cl)N=C2N)CCO1
InChIInChI=1S/C23H29ClN4O3/c1-13-8-15(6-7-31-13)28-18(29)12-22(2,27-21(28)25)16-4-3-5-17(19(16)24)26-20(30)23-9-14(10-23)11-23/h3-5,13-15H,6-12H2,1-2H3,(H2,25,27)(H,26,30)/t13-,14?,15-,22+,23?/m1/s1
InChIKeyOXCRAEGYDIHPHT-KPMQRDBNSA-N
XLogP3.41
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide with MolForge

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Related Compounds

N-[3-[(4S)-2-amino-4-methyl-1-[(2S,4S)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3,5,7-trifluoroadamantane-1-carboxamide
CID 162679546
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide
CID 166935410
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 166935413
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chloro-2-fluorobenzamide;hydrochloride
CID 175770736
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide
CID 166935424
N-[3-[(4S)-2-amino-4-methyl-6-oxo-1-[(2R,4S)-2-(trifluoromethyl)oxan-4-yl]-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 166935468
N-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 166935411
tert-butyl N-[(4S)-4-(3-amino-2-chlorophenyl)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 175736555
benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
CID 175736563
N-[3-[(4S)-2-amino-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide
CID 166935479
(6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one
CID 167537919
(6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one
CID 156666059

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 166935585) is N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide is C[C@@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(NC(=O)C45CC(C4)C5)c3Cl)N=C2N)CCO1.
What is the InChIKey of N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is OXCRAEGYDIHPHT-KPMQRDBNSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-13-8-15(6-7-31-13)28-18(29)12-22(2,27-21(28)25)16-4-3-5-17(19(16)24)26-20(30)23-9-14(10-23)11-23/h3-5,13-15H,6-12H2,1-2H3,(H2,25,27)(H,26,30)/t13-,14?,15-,22+,23?/m1/s1.
What are the key properties of N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide?
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 444.96 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 166935585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).